tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

C28H31N7O4S — CID 90767925

About tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (PubChem CID 90767925) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• PubChem CID: 90767925
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• SMILES: Cc1occc1-c1nc(N)c(OC[C@H](Cc2ccsc2)NC(=O)OC(C)(C)C)cc1-c1cnc2n[nH]c(C)c2n1
• InChI: InChI=1S/C28H31N7O4S/c1-15-23-26(35-34-15)30-12-21(32-23)20-11-22(25(29)33-24(20)19-6-8-37-16(19)2)38-13-18(10-17-7-9-40-14-17)31-27(36)39-28(3,4)5/h6-9,11-12,14,18H,10,13H2,1-5H3,(H2,29,33)(H,31,36)(H,30,34,35)/t18-/m0/s1
• InChIKey: CUEYTCGYQUSQNB-SFHVURJKSA-N
• XLogP: 5.45
• TPSA: 154.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (CID 90767925) is tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is Cc1occc1-c1nc(N)c(OC[C@H](Cc2ccsc2)NC(=O)OC(C)(C)C)cc1-c1cnc2n[nH]c(C)c2n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The InChIKey is CUEYTCGYQUSQNB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-15-23-26(35-34-15)30-12-21(32-23)20-11-22(25(29)33-24(20)19-6-8-37-16(19)2)38-13-18(10-17-7-9-40-14-17)31-27(36)39-28(3,4)5/h6-9,11-12,14,18H,10,13H2,1-5H3,(H2,29,33)(H,31,36)(H,30,34,35)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate has a molecular weight of 561.67 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 90767925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).